N-(1,4-dioxan-2-ylmethyl)-3-(3-methoxyphenyl)cyclobutan-1-amine

C16H23NO3 — CID 61024965

IUPACN-(1,4-dioxan-2-ylmethyl)-3-(3-methoxyphenyl)cyclobutan-1-amine
SMILESCOc1cccc(C2CC(NCC3COCCO3)C2)c1
InChIInChI=1S/C16H23NO3/c1-18-15-4-2-3-12(9-15)13-7-14(8-13)17-10-16-11-19-5-6-20-16/h2-4,9,13-14,16-17H,5-8,10-11H2,1H3
InChIKeyWCDMMWDANTVISF-UHFFFAOYSA-N
MW277.36 g/mol
LogP1.95
Rot. Bonds5

About N-(1,4-dioxan-2-ylmethyl)-3-(3-methoxyphenyl)cyclobutan-1-amine

N-(1,4-dioxan-2-ylmethyl)-3-(3-methoxyphenyl)cyclobutan-1-amine (PubChem CID 61024965) has the molecular formula C16H23NO3 and a molecular weight of 277.36 g/mol. Its IUPAC name is N-(1,4-dioxan-2-ylmethyl)-3-(3-methoxyphenyl)cyclobutan-1-amine.

Molecular Properties

Compound NameN-(1,4-dioxan-2-ylmethyl)-3-(3-methoxyphenyl)cyclobutan-1-amine
PubChem CID61024965
Molecular FormulaC16H23NO3
Molecular Weight277.36 g/mol
Exact Mass277.17
IUPAC NameN-(1,4-dioxan-2-ylmethyl)-3-(3-methoxyphenyl)cyclobutan-1-amine
SMILESCOc1cccc(C2CC(NCC3COCCO3)C2)c1
InChIInChI=1S/C16H23NO3/c1-18-15-4-2-3-12(9-15)13-7-14(8-13)17-10-16-11-19-5-6-20-16/h2-4,9,13-14,16-17H,5-8,10-11H2,1H3
InChIKeyWCDMMWDANTVISF-UHFFFAOYSA-N
XLogP1.95
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.36
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(3-methoxyphenyl)-N-[2-(oxolan-2-yl)ethyl]cyclobutan-1-amine
CID 61040203
N-(1,4-dioxan-2-ylmethyl)-1-(3-methoxyphenyl)ethanamine
CID 54907826
N-[(3-methoxyoxolan-3-yl)methyl]-3-(3-methoxyphenyl)cyclobutan-1-amine
CID 104759729
N-(2,3-dimethylbutyl)-3-(3-methoxyphenyl)cyclobutan-1-amine
CID 64569258
N-(2,2-dimethylbutyl)-3-(3-methoxyphenyl)cyclobutan-1-amine
CID 103699490
3-(3-methoxyphenyl)-N-(2-methylsulfanylethyl)cyclobutan-1-amine
CID 63981363
1-[[[3-(3-methoxyphenyl)cyclobutyl]amino]methyl]cyclopentan-1-ol
CID 65105160
(2S,4R)-2-(iodomethyl)-4-(3-methoxyphenyl)oxolane
CID 125455983
3-(3-methoxyphenyl)oxetane
CID 130113867
3-[[[3-(3-methoxyphenyl)cyclobutyl]amino]methyl]pentan-3-ol
CID 65107986
3-(3-methoxyphenyl)-N-[(6-methyl-3-pyridinyl)methyl]cyclobutan-1-amine
CID 62997574
N-[2-[[3-(3-methoxyphenyl)cyclobutyl]amino]ethyl]methanesulfonamide
CID 43634854

Frequently Asked Questions

What is the IUPAC name of N-(1,4-dioxan-2-ylmethyl)-3-(3-methoxyphenyl)cyclobutan-1-amine?
The IUPAC name of N-(1,4-dioxan-2-ylmethyl)-3-(3-methoxyphenyl)cyclobutan-1-amine (CID 61024965) is N-(1,4-dioxan-2-ylmethyl)-3-(3-methoxyphenyl)cyclobutan-1-amine.
What is the SMILES notation for N-(1,4-dioxan-2-ylmethyl)-3-(3-methoxyphenyl)cyclobutan-1-amine?
The canonical SMILES for N-(1,4-dioxan-2-ylmethyl)-3-(3-methoxyphenyl)cyclobutan-1-amine is COc1cccc(C2CC(NCC3COCCO3)C2)c1.
What is the InChIKey of N-(1,4-dioxan-2-ylmethyl)-3-(3-methoxyphenyl)cyclobutan-1-amine?
The InChIKey is WCDMMWDANTVISF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO3/c1-18-15-4-2-3-12(9-15)13-7-14(8-13)17-10-16-11-19-5-6-20-16/h2-4,9,13-14,16-17H,5-8,10-11H2,1H3.
What are the key properties of N-(1,4-dioxan-2-ylmethyl)-3-(3-methoxyphenyl)cyclobutan-1-amine?
N-(1,4-dioxan-2-ylmethyl)-3-(3-methoxyphenyl)cyclobutan-1-amine has a molecular weight of 277.36 g/mol, XLogP of 1.95, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,4-dioxan-2-ylmethyl)-3-(3-methoxyphenyl)cyclobutan-1-amine is sourced from PubChem (CID 61024965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).